%chk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF266/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pyrazophos CONF266 octanol 0 1 S 3.3048747667 0.7257192069 1.9454180677 P 3.2759673172 0.0690304120 0.1462795026 O 1.9142238696 0.3809878881 -0.6980572506 O 3.3844216983 -1.4978428771 -0.0734264733 O 4.3488141231 0.6382338410 -0.8694671022 O -5.1614455790 0.9714837544 -1.2286866075 O -6.0392804531 -0.4328837736 0.2611957703 N -1.4002388442 0.1163574879 -0.3054609836 N -2.0443715409 -1.3866234582 1.4071680368 N -0.3226401368 0.6335522672 -0.9011952423 C -1.0860952538 -0.7831074974 0.6975413484 C -3.6698386728 -0.2190167408 0.0955623442 C -2.6694346059 0.3950635637 -0.6118007340 C -3.2998975792 -1.1326946053 1.1429003453 C 0.6792816470 0.0512177611 -0.2769164831 C 0.2915882774 -0.8455843917 0.7288183521 C -4.2976297731 -1.8431831469 1.9975973805 C -5.0766014895 0.0765327075 -0.2583662359 C 4.1071341618 -2.3654555092 0.8249912956 C 4.7537961041 2.0247627101 -0.9000614119 C -6.4642555169 1.3431259171 -1.7080648607 C 5.6019544247 -2.1985484262 0.7079325929 C 6.2580146176 2.1006532928 -0.8557350208 C -6.2664725335 2.3454311164 -2.8164172140 H -2.8242270474 1.0996702206 -1.4158593206 H 0.8961788107 -1.4473244896 1.3848607946 H -4.9344014593 -2.5046592336 1.4104523131 H -3.7670137777 -2.4417473521 2.7345418979 H -4.9521778713 -1.1469709003 2.5211202960 H 3.8015381196 -3.3709271040 0.5405633584 H 3.7689635468 -2.1886715280 1.8479077777 H 4.3155664327 2.5673480021 -0.0592798467 H 4.3567315918 2.4529342934 -1.8210868492 H -6.9885389886 0.4565458969 -2.0708878730 H -7.0472458124 1.7714528532 -0.8901377295 H 5.9338529212 -1.2198075838 1.0565550235 H 5.9433274573 -2.3398924806 -0.3175792816 H 6.0901271101 -2.9493794907 1.3305815144 H 6.7131174213 1.5546271503 -1.6833966126 H 6.6497614544 1.7055454502 0.0825545074 H 6.5657596979 3.1439486577 -0.9343799225 H -7.2397831956 2.6498904246 -3.2013852043 H -5.7530429320 3.2405333911 -2.4637187327 H -5.6986816539 1.9218896084 -3.6456122290 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF266/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction pyrazophos CONF266 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF266/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pyrazophos CONF266 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF266/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point pyrazophos CONF266 octanol 0 1